GENERAL INFO

Title: 000280165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174935
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H26Si
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1332.36153890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4064 0.0662 0.2338 0.4735

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3672 -157.6263 -172.5187 1.0259 -6.1748 2.3519

JOB |

Energies

Energy Value Units
SCF Done: -1332.36157329 Eh
Zero-point correction 0.441627 Eh
Thermal correction to Energy 0.467142 Eh
Thermal correction to Enthalpy 0.468086 Eh
Thermal correction to Gibbs Free Energy 0.385174 Eh
Sum of electronic and zero-point Energies -1331.919947 Eh
Sum of electronic and thermal Energies -1331.894432 Eh
Sum of electronic and thermal Enthalpies -1331.893488 Eh
Sum of electronic and thermal Free Energies -1331.976399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4176 0.0732 0.2101 0.4732

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9986 -157.4192 -172.0936 0.7766 -6.7598 1.5139

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